Hi! You've reached the pages of tamm@CCI: Theory and Molecular Modelling at Cardiff Catalysis Institute. We are led by Dr. Andrew Logsdail, and we investigate contemporary chemical topics in catalysis (and beyond) using computation and modelling.

Here you will find information about who we are, what we do and how we do it. Please have a browse and ask questions!

News: Congratulations to Harry on his new paper accepted in Catalysis Science & Technology, entitled "First principles investigation of manganese catalyst structure and coordination in the p-xylene oxidation process". Read more here! (15/08/2024)

(Follow @a_logsdail for personal updates!)

Heterogeneous Catalysts/Catalysis:

Tailoring materials to accelerate chemical reactions via catalysis is crucial for efficiently synthesising many important chemicals, and for delivering the energy revolution that will transfer society from fossil fuel to renewable resources. We have expertise in investigating how catalyst structure and composition affects catalysis, and how reaction profiles vary depending on reaction environments. Select publications ▾

Crystalline materials

Understanding the structural, energetic and electronic properties of materials is crucial to harness them for technological applications. We have expertise in elucidating how structure affects the energetic stability and electronic properties of crystalline polymorphs, how intrinsic and extrinsic defects alter the electronic and energetic properties of materials, and how surfaces further change chemical and physical properties. Select publications ▾

Precious-metal nanoparticles:

Discretised systems, such as nanoparticles, offer novel chemical and physical properties that are strongly dependent on the composition and size of the system. We have expertise in understanding how the structure of metallic nanoparticles, and their composition when doped with secondary elements, can change the chemical activity in catalysed reactions or in optical applications. Select publications ▾

Method development:

Understanding of chemical properties is increasingly dependent on accurate physical models, whereby the behaviour and properties of a system can be tested. Implementation of these models in highly-parallelised software allows the investigation of complex systems, and for predictions to be made so that we can accelerate chemical discovery. We have expertise in the development of modern, parallelised computational software for simulations ranging through quantum mechanics, molecular mechanics and continuum modelling. Select publications ▾

We develop and contribute to:

We use:

Sponsored or self-funded students/fellows are also always welcomed in the group. Some suggested funding sources are listed here, but this list is not exhaustive and please get in touch to discuss individual situations!

There are currently no funded positions available on specific projects.

We are currently welcoming applicants interested to study with us via the CSC PhD programme, for which Cardiff offers a tutition fee scholarship. Please get in touch if interested.

Postdoctoral Researchers:

PhD Students:

Visitors:

MSc/MSci/MChem/MPhil Students ▾

BSc Students ▾

Summer Students ▾